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PUBCHEM-ZINC05356122

MMsINC code: MMs03247031

Type: Neutral
Formula: C11H13ClIO4P
SMILES:   Ic1ccc(cc1)/C(/Cl)=C/C(P(OC)(OC)=O)O
InChI:   InChI=1/C11H13ClIO4P/c1-16-18(15,17-2)11(14)7-10(12)8-3-5-9(13)6-4-8/h3-7,11,14H,1-2H3/b10-7-/t11-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.552 g/mol  logS: -3.38564  SlogP: 2.605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108087  Sterimol/B1: 2.30936  Sterimol/B2: 4.16619  Sterimol/B3: 4.24592
  Sterimol/B4: 6.83938  Sterimol/L: 16.6369 
 
 Surface and Volume Properties
  Accessible surface: 531.355  Positive charged surface: 262.677  Negative charged surface: 268.678  Volume: 271.75
  Hydrophobic surface: 447.187  Hydrophilic surface: 84.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.